methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate

C12H11NO4 — CID 170469922

IUPACmethyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H11NO4/c1-9-8-10(4-3-5-12(14)17-2)6-7-11(9)13(15)16/h6-8H,5H2,1-2H3
InChIKeyQWWOGARKDRVAGH-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.82
Rot. Bonds2

About methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate

methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate (PubChem CID 170469922) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate
PubChem CID170469922
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Namemethyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H11NO4/c1-9-8-10(4-3-5-12(14)17-2)6-7-11(9)13(15)16/h6-8H,5H2,1-2H3
InChIKeyQWWOGARKDRVAGH-UHFFFAOYSA-N
XLogP1.82
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-cyano-3-nitrophenyl)but-3-ynoate
CID 170470088
methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate
CID 170470086
ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
CID 170471625
methyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate
CID 170469653
methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate
CID 170470172
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate
CID 170469772
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate
CID 170469940
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559
methyl 4-(3-fluoro-4-hydroxyphenyl)but-3-ynoate
CID 170469050
4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide
CID 170473664

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate?
The IUPAC name of methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate (CID 170469922) is methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate is COC(=O)CC#Cc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate?
The InChIKey is QWWOGARKDRVAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-9-8-10(4-3-5-12(14)17-2)6-7-11(9)13(15)16/h6-8H,5H2,1-2H3.
What are the key properties of methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate?
methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate has a molecular weight of 233.22 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate is sourced from PubChem (CID 170469922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).